PC-Compounds ::= { { id { id cid 10565457 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, isotope { { aid 15, value 13 }, { aid 16, value 13 }, { aid 20, value 13 }, { aid 21, value 13 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 21, 51, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 45, 46, 47, 21, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 38, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 42, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 44, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 48, rbottom 21, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 82309, 10, -4 }, { -45065, 10, -4 }, { -58652, 10, -4 }, { -57242, 10, -4 }, { -33782, 10, -4 }, { -47844, 10, -4 }, { -35265, 10, -4 }, { -47424, 10, -4 }, { -41392, 10, -4 }, { -21389, 10, -4 }, { -25008, 10, -4 }, { -9258, 10, -4 }, { 3701, 10, -4 }, { 3489, 10, -4 }, { 14922, 10, -4 }, { 28689, 10, -4 }, { 39131, 10, -4 }, { 53345, 10, -4 }, { 56815, 10, -4 }, { 62495, 10, -4 }, { 77425, 10, -4 }, { -65908, 10, -4 }, { -62944, 10, -4 }, { -53496, 10, -4 }, { -67048, 10, -4 }, { -45152, 10, -4 }, { -53197, 10, -4 }, { -48695, 10, -4 }, { -39196, 10, -4 }, { -56471, 10, -4 }, { -49535, 10, -4 }, { -32497, 10, -4 }, { -39269, 10, -4 }, { -22283, 10, -4 }, { -3004, 10, -3 }, { -18205, 10, -4 }, { -19299, 10, -4 }, { -8539, 10, -4 }, { 13408, 10, -4 }, { -1849, 10, -4 }, { -1483, 10, -4 }, { 13867, 10, -4 }, { 30428, 10, -4 }, { 37032, 10, -4 }, { 52719, 10, -4 }, { 67549, 10, -4 }, { 52752, 10, -4 }, { 58939, 10, -4 }, { 81503, 10, -4 }, { 81168, 10, -4 }, { 92018, 10, -4 } }, y { { 10896, 10, -4 }, { -7529, 10, -4 }, { -58, 10, -4 }, { 148, 10, -2 }, { 258, 10, -4 }, { 21131, 10, -4 }, { 13155, 10, -4 }, { -21475, 10, -4 }, { -9426, 10, -4 }, { -7068, 10, -4 }, { 21331, 10, -4 }, { -1585, 10, -4 }, { -8224, 10, -4 }, { -22702, 10, -4 }, { -1038, 10, -4 }, { -5477, 10, -4 }, { 2624, 10, -4 }, { -87, 10, -3 }, { -14939, 10, -4 }, { 8629, 10, -4 }, { 7566, 10, -4 }, { -4394, 10, -4 }, { -1331, 10, -4 }, { 16479, 10, -4 }, { 19667, 10, -4 }, { 31128, 10, -4 }, { 22521, 10, -4 }, { -2078, 10, -3 }, { -28411, 10, -4 }, { -2613, 10, -3 }, { -14288, 10, -4 }, { -15728, 10, -4 }, { 123, 10, -4 }, { -17305, 10, -4 }, { 27968, 10, -4 }, { 15315, 10, -4 }, { 27639, 10, -4 }, { 8581, 10, -4 }, { -27136, 10, -4 }, { -28781, 10, -4 }, { -23789, 10, -4 }, { 9391, 10, -4 }, { -15741, 10, -4 }, { 12896, 10, -4 }, { -22154, 10, -4 }, { -16837, 10, -4 }, { -17148, 10, -4 }, { 18552, 10, -4 }, { 14757, 10, -4 }, { -2346, 10, -4 }, { 10553, 10, -4 } }, z { { 14385, 10, -4 }, { 5327, 10, -4 }, { 4386, 10, -4 }, { 7163, 10, -4 }, { -1836, 10, -4 }, { -2986, 10, -4 }, { -5783, 10, -4 }, { -974, 10, -4 }, { 20223, 10, -4 }, { -3844, 10, -4 }, { -13291, 10, -4 }, { -2117, 10, -4 }, { -3918, 10, -4 }, { -8147, 10, -4 }, { -1705, 10, -4 }, { -2866, 10, -4 }, { -392, 10, -4 }, { -1274, 10, -4 }, { -5391, 10, -4 }, { 1595, 10, -4 }, { 1444, 10, -4 }, { 11385, 10, -4 }, { -5652, 10, -4 }, { 17325, 10, -4 }, { 6613, 10, -4 }, { 646, 10, -4 }, { -12469, 10, -4 }, { -1184, 10, -3 }, { 1066, 10, -4 }, { 3125, 10, -4 }, { 25717, 10, -4 }, { 21388, 10, -4 }, { 25152, 10, -4 }, { -7287, 10, -4 }, { -20429, 10, -4 }, { -1937, 10, -3 }, { -6407, 10, -4 }, { 1698, 10, -4 }, { -9219, 10, -4 }, { -756, 10, -4 }, { -17852, 10, -4 }, { 1315, 10, -4 }, { -5852, 10, -4 }, { 2595, 10, -4 }, { 1767, 10, -4 }, { -594, 10, -3 }, { -15325, 10, -4 }, { 4402, 10, -4 }, { -5733, 10, -4 }, { -1132, 10, -4 }, { 13945, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00A1375100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 471944, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18333731347460566496", "11315181 36 17023188257646276295", "12091667 2 18408886256298990854", "12596602 18 17748823008465975992", "12616971 3 16226343555040085879", "13073987 5 18187079512807643010", "13288520 33 8862940576693600807", "13403585 85 18333732411816085269", "13964095 4 11455895758300976746", "14251764 18 17676206901465831332", "14341114 176 18114750330195640711", "14729087 3 18202561778903731344", "14844126 61 17677063459578770771", "14849402 71 17386580197029066716", "14933364 13 18411421704965109972", "15183329 4 13326856613035344236", "15716309 27 14634870855600476864", "17093844 174 18409165519815703345", "17780758 139 17023190439901119753", "17844677 252 18409175398182572284", "17980427 23 17894922840662400911", "18643901 69 10591753287019053105", "18927931 339 18113627789623578271", "19377110 9 17023176111769095880", "19489759 90 17603867810142743785", "20281389 69 18342455950662351336", "21033648 29 18271513269657042976", "21756936 100 18341604949504812878", "23198884 109 14405185062464387101", "23402539 116 18040436607597527743", "23559900 14 17899718781560731639", "2916195 48 18343017809372273986", "328310 630 16486974059368672288", "4073 2 18187091667444304370", "5104073 3 18115308865044222394", "5364581 5 18189902096010158656", "59682541 35 18410582803568552025", "9953998 17 18333452036725574809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4263, 10, -1 }, { 2086, 10, -2 }, { 207, 10, -2 }, { 111, 10, -2 }, { 3799, 10, -2 }, { 1, 10, -2 }, { 36, 10, -2 }, { 634, 10, -2 }, { 639, 10, -2 }, { -221, 10, -2 }, { -45, 10, -2 }, { -49, 10, -2 }, { 2, 10, -2 }, { 158, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 848515, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2526, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 9, 2, 20, 15, 19, 18, 13, 16, 14, 7, 11, 25, 6, 12, 4, 10, 24, 3, 28, 29, 17, 8, 5, 23, 27, 22, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.68", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.29", "21 0.42", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "5 -0.14", "51 0.4", "6 0.14", "7 -0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 58, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 1 donor", "1 14 hydrophobe", "1 19 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 4, covalent-unit 1, tautomers 1 } } }